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Li(Dy3Fe)2

Alexandria ALEX

Alex-ID: agm005703677 · Space group: Immm (#71)

Basic Information

Formula
Li(Dy3Fe)2
Alex-ID
agm005703677
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
452.97
ų
Cell a
8.3834
Å
Cell b
8.3834
Å
Cell c
8.3834
Å
α angle
107.08
°
β angle
110.95
°
γ angle
110.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Dy3Fe)2
Li
2.00 · 11.1%
Dy
12.00 · 66.7%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.0024
eV/atom
Corrected total energy
-92.9669
eV
Raw total energy
-92.9669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
18.1658
Total magnetisation
2.7936
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

DyFe2 Li Dy

Computed at

2023-07-08 14:01:29.620100

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703677).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005703677
data_agm005703677
_cell_length_a     8.38343
_cell_length_b     8.38343
_cell_length_c     8.38343
_cell_angle_alpha  107.08249
_cell_angle_beta   110.94942
_cell_angle_gamma  110.40831
_cell_volume       452.97094
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.52538 0.71149 0.81389 1.00000
  Dy2 Dy 0.47462 0.28851 0.18611 1.00000
  Dy3 Dy 0.10240 0.28851 0.81389 1.00000
  Dy4 Dy 0.89760 0.71149 0.18611 1.00000
  Dy5 Dy 0.79138 0.77865 0.57003 1.00000
  Dy6 Dy 0.20862 0.22135 0.42997 1.00000
  Dy7 Dy 0.20862 0.77865 0.98727 1.00000
  Dy8 Dy 0.79138 0.22135 0.01273 1.00000
  Dy9 Dy 0.69767 0.38903 0.69136 1.00000
  Dy10 Dy 0.30233 0.61097 0.30864 1.00000
  Dy11 Dy 0.30233 0.99369 0.69136 1.00000
  Dy12 Dy 0.69767 0.00631 0.30864 1.00000
  Fe1 Fe 0.50000 0.39195 0.89195 1.00000
  Fe2 Fe 0.50000 0.60805 0.10805 1.00000
  Fe3 Fe 0.61649 0.00000 0.61649 1.00000
  Fe4 Fe 0.38351 1.00000 0.38351 1.00000
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